1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrole

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  • Identifiers

    CAS number
    5049-47-8

    Molecular formula
    C11H13NO

    SMILES
    CC1=CC=C(N1CC2=CC=CO2)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 53.82%
    Animal 42.43%
    Nutty 40.14%
    Earthy 39.61%
    Burnt 38.04%
    Fatty 33.0%
    Meaty 31.64%
    Green 30.29%
    Coffee 29.73%
    Musty 29.29%

     

    Flavor
    Roasted 57.07%
    Coffee 51.12%
    Nutty 47.66%
    Meaty 42.15%
    Roast 41.2%
    Earthy 39.44%
    Burnt 38.09%
    Musty 36.67%
    Cocoa 33.83%
    Potato 32.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.94 (neutral)

    Molecular weight
    175.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point

    • 105.19 ˚C est.

  • Synonyms

    • 5049-47-8
    • 1-[(furan-2-yl)methyl]-2,5-dimethyl-1H-pyrrole
    • 1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrole
    • RefChem:418836
    • 966-060-3
    • 1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole
    • 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole
    • Enamine_004916
    • F3284-7963
    • SCHEMBL11279599
    • HMS1407P10
    • FAA04947
    • AKOS000101334
    • 2-[(2,5-dimethylpyrrolyl)methyl]furan
    • ST50403460
    • EN300-16406
    • G35059
    • Z55669079
    • 5049-47-8

  • Applications

    1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrole (CAS 5049-47-8) is primarily used as an organic synthesis intermediate. In fragrance and cosmetics, it may serve as a fragrance intermediate or odorant, contributing to complex aroma profiles. It is also evaluated as a building block for pharmaceutical and agrochemical synthesis, and can function as a specialty intermediate in coatings, inks, and polymer formulations. In some cases, it is studied as a precursor for organic dyes or pigments and as a potential precursor in conductive polymer research for electronics. Overall, its use is typically as an intermediate rather than a final active ingredient, and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 495.72
    methanol 684.51
    isopropanol 340.21
    water 41.68
    ethyl acetate 181.29
    n-propanol 447.77
    acetone 225.84
    n-butanol 329.21
    acetonitrile 341.68
    DMF 505.22
    toluene 343.84
    isobutanol 308.08
    1,4-dioxane 734.72
    methyl acetate 260.31
    THF 461.31
    2-butanone 230.53
    n-pentanol 208.54
    sec-butanol 324.35
    n-hexane 27.43
    ethylene glycol 242.92
    NMP 221.11
    cyclohexane 108.71
    DMSO 381.25
    n-butyl acetate 84.81
    n-octanol 94.63
    chloroform 1284.43
    n-propyl acetate 85.6
    acetic acid 203.54
    dichloromethane 1067.36
    cyclohexanone 296.43
    propylene glycol 305.92
    isopropyl acetate 85.43
    DMAc 476.0
    2-ethoxyethanol 321.17
    isopentanol 195.16
    n-heptane 32.28
    ethyl formate 199.28
    1,2-dichloroethane 406.96
    n-hexanol 174.94
    2-methoxyethanol 572.14
    isobutyl acetate 64.66
    tetrachloromethane 209.28
    n-pentyl acetate 68.9
    transcutol 420.33
    n-heptanol 85.86
    ethylbenzene 140.73
    MIBK 82.3
    2-propoxyethanol 284.86
    tert-butanol 269.09
    MTBE 170.04
    2-butoxyethanol 146.57
    propionic acid 221.62
    o-xylene 195.28
    formic acid 188.8
    diethyl ether 208.29
    m-xylene 166.32
    p-xylene 193.34
    chlorobenzene 278.67
    dimethyl carbonate 108.87
    n-octane 16.23
    formamide 309.96
    cyclopentanone 248.75
    2-pentanone 136.45
    anisole 221.13
    cyclopentyl methyl ether 206.54
    gamma-butyrolactone 278.02
    1-methoxy-2-propanol 346.32
    pyridine 613.62
    3-pentanone 140.78
    furfural 344.08
    n-dodecane 17.23
    diethylene glycol 285.21
    diisopropyl ether 47.75
    tert-amyl alcohol 227.92
    acetylacetone 138.88
    n-hexadecane 19.21
    acetophenone 159.64
    methyl propionate 190.94
    isopentyl acetate 82.9
    trichloroethylene 694.77
    n-nonanol 90.94
    cyclohexanol 302.78
    benzyl alcohol 248.09
    2-ethylhexanol 93.57
    isooctanol 64.88
    dipropyl ether 94.01
    1,2-dichlorobenzene 218.04
    ethyl lactate 70.21
    propylene carbonate 158.68
    n-methylformamide 334.13
    2-pentanol 164.8
    n-pentane 43.17
    1-propoxy-2-propanol 169.43
    1-methoxy-2-propyl acetate 118.52
    2-(2-methoxypropoxy) propanol 120.77
    mesitylene 82.24
    ε-caprolactone 228.57
    p-cymene 65.76
    epichlorohydrin 395.25
    1,1,1-trichloroethane 380.8
    2-aminoethanol 404.05
    morpholine-4-carbaldehyde 389.86
    sulfolane 239.05
    2,2,4-trimethylpentane 22.52
    2-methyltetrahydrofuran 332.57
    n-hexyl acetate 103.38
    isooctane 11.31
    2-(2-butoxyethoxy)ethanol 179.83
    sec-butyl acetate 60.85
    tert-butyl acetate 74.52
    decalin 37.06
    glycerin 281.95
    diglyme 310.28
    acrylic acid 192.84
    isopropyl myristate 51.6
    n-butyric acid 200.2
    acetyl acetate 108.82
    di(2-ethylhexyl) phthalate 60.18
    ethyl propionate 89.53
    nitromethane 312.64
    1,2-diethoxyethane 155.97
    benzonitrile 224.21
    trioctyl phosphate 37.46
    1-bromopropane 291.65
    gamma-valerolactone 389.0
    n-decanol 72.69
    triethyl phosphate 56.8
    4-methyl-2-pentanol 75.18
    propionitrile 297.94
    vinylene carbonate 209.91
    1,1,2-trichlorotrifluoroethane 320.56
    DMS 107.51
    cumene 84.86
    2-octanol 59.6
    2-hexanone 94.58
    octyl acetate 66.9
    limonene 80.54
    1,2-dimethoxyethane 439.64
    ethyl orthosilicate 56.19
    tributyl phosphate 46.53
    diacetone alcohol 111.09
    N,N-dimethylaniline 153.89
    acrylonitrile 353.83
    aniline 364.9
    1,3-propanediol 370.52
    bromobenzene 298.7
    dibromomethane 696.72
    1,1,2,2-tetrachloroethane 619.83
    2-methyl-cyclohexyl acetate 79.84
    tetrabutyl urea 69.45
    diisobutyl methanol 52.27
    2-phenylethanol 169.78
    styrene 184.92
    dioctyl adipate 68.8
    dimethyl sulfate 138.69
    ethyl butyrate 78.26
    methyl lactate 123.27
    butyl lactate 69.49
    diethyl carbonate 69.25
    propanediol butyl ether 144.16
    triethyl orthoformate 73.83
    p-tert-butyltoluene 62.76
    methyl 4-tert-butylbenzoate 110.2
    morpholine 737.17
    tert-butylamine 198.09
    n-dodecanol 59.89
    dimethoxymethane 322.94
    ethylene carbonate 175.15
    cyrene 126.28
    2-ethoxyethyl acetate 109.31
    2-ethylhexyl acetate 71.51
    1,2,4-trichlorobenzene 249.87
    4-methylpyridine 450.94
    dibutyl ether 91.16
    2,6-dimethyl-4-heptanol 52.27
    DEF 191.17
    dimethyl isosorbide 173.97
    tetrachloroethylene 405.52
    eugenol 119.51
    triacetin 101.8
    span 80 108.27
    1,4-butanediol 187.1
    1,1-dichloroethane 487.53
    2-methyl-1-pentanol 152.16
    methyl formate 243.69
    2-methyl-1-butanol 222.78
    n-decane 25.3
    butyronitrile 245.56
    3,7-dimethyl-1-octanol 85.8
    1-chlorooctane 67.21
    1-chlorotetradecane 33.92
    n-nonane 22.65
    undecane 20.39
    tert-butylcyclohexane 29.26
    cyclooctane 30.82
    cyclopentanol 280.68
    tetrahydropyran 510.55
    tert-amyl methyl ether 131.19
    2,5,8-trioxanonane 222.5
    1-hexene 87.05
    2-isopropoxyethanol 190.0
    2,2,2-trifluoroethanol 115.86
    methyl butyrate 116.68

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction